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NCID-ZINC01696737

 MMsINC code: MMs02327459
Type: Neutral
Formula: C16H22N2O5
SMILES:   o1nc(cc1C(N1CCOCC1)C1CCCCC1=O)C(OC)=O
InChI:   InChI=1/C16H22N2O5/c1-21-16(20)12-10-14(23-17-12)15(18-6-8-22-9-7-18)11-4-2-3-5-13(11)19/h10-11,15H,2-9H2,1H3/t11-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=99.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -1.91908  SlogP: 1.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131518  Sterimol/B1: 3.60526  Sterimol/B2: 4.21276  Sterimol/B3: 5.10832
  Sterimol/B4: 7.3011  Sterimol/L: 15.0693 
 
 Surface and Volume Properties
  Accessible surface: 553.018  Positive charged surface: 426.14  Negative charged surface: 126.877  Volume: 296.75
  Hydrophobic surface: 444.235  Hydrophilic surface: 108.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02327460
NCID-ZINC01696737